Structure of PDB 2g5w Chain B Binding Site BS02

Receptor Information
>2g5w Chain B (length=366) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NETLFSSYKMGRFDLSHRVVLAPMTRCRALNGVPNAALAEYYAQRTTPGG
FLISEGTMVSPGSAGFPHVPGIYSDEQVEAWKQVVEAVHAKGGFIFCQLW
HVGRASHAVYQPNGGSPISSTNKPISENRWRVLLPDGSHVKYPKPRALEA
SEIPRVVEDYCLSALNAIRAGFDGIEIHGAHGYLIDQFLKDGINDRTDQY
GGSIANRCRFLKQVVEGVVSAIGASKVGVRVSPAIDHLDATDSDPLSLGL
AVVGMLNKLQGVNGSKLAYLHVTQPRYHAYEEEAKLMKSLRMAYNGTFMS
SGGFNKELGMQAVQQGDADLVSYGRLFIANPDLVSRFKIDGELNKYNRKT
FYTQDPVVGYTDYPFL
Ligand information
Ligand ID8PG
InChIInChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,17-,18-/m0/s1
InChIKeyBGKHCLZFGPIKKU-DRSVPBQLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCC(C=CC1C=CC(=O)C1CCCCCCC(=O)O)O
CACTVS 3.341CCCCC[C@H](O)\C=C\[C@H]1C=CC(=O)[C@H]1CCCCCCC(O)=O
ACDLabs 10.04O=C(O)CCCCCCC1C(=O)C=CC1/C=C/C(O)CCCCC
CACTVS 3.341CCCCC[CH](O)C=C[CH]1C=CC(=O)[CH]1CCCCCCC(O)=O
OpenEye OEToolkits 1.5.0CCCCC[C@@H](\C=C\[C@H]1C=CC(=O)[C@H]1CCCCCCC(=O)O)O
FormulaC20 H32 O4
Name(8S,12S)-15S-HYDROXY-9-OXOPROSTA-10Z,13E-DIEN-1-OIC ACID;
8-ISO PROSTAGLANDIN A1 (8-ISO PGA1)
ChEMBL
DrugBank
ZINCZINC000004096508
PDB chain2g5w Chain B Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2g5w Crystal structure of Arabidopsis thaliana 12-oxophytodienoate reductase isoform 3 in complex with 8-iso prostaglandin A(1).
Resolution2.576 Å
Binding residue
(original residue number in PDB)		H189 Y191 H245 Y371
Binding residue
(residue number reindexed from 1)		H181 Y183 H237 Y352
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) T33 H186 H189 Y191 R238 L246
Catalytic site (residue number reindexed from 1) T25 H178 H181 Y183 R230 L238
Enzyme Commision number 1.3.1.42: 12-oxophytodienoate reductase.
Gene Ontology
Molecular Function
GO:0010181 FMN binding
GO:0016491 oxidoreductase activity
GO:0016629 12-oxophytodienoate reductase activity
Biological Process
GO:0006633 fatty acid biosynthetic process
GO:0009620 response to fungus
GO:0009695 jasmonic acid biosynthetic process
GO:0010193 response to ozone
GO:0031408 oxylipin biosynthetic process
GO:0048443 stamen development
Cellular Component
GO:0005777 peroxisome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2g5w, PDBe:2g5w, PDBj:2g5w
PDBsum2g5w
PubMed21915915
UniProtQ9FUP0|OPR3_ARATH 12-oxophytodienoate reductase 3 (Gene Name=OPR3)

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